(2S,4S)-4-[4-({[(2,5-dimethylphenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 503798
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1n(cc(n1)CNC(=O)Nc1c(ccc(c1)C)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C18H25N7O2/c1-11-4-5-12(2)15(6-11)22-18(27)21-8-13-10-25(24-23-13)14-7-16(20-9-14)17(26)19-3/h4-6,10,14,16,20H,7-9H2,1-3H3,(H,19,26)(H2,21,22,27)/t14-,16-/m0/s1
• InChIKey: FFDAQYBVGDKCPW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-({[(2,5-dimethylphenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[4-({[(2,5-dimethylphenyl)carbamoyl]amino}methyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{4-[({[(2,5-dimethylphenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.711517
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.410538
• LogD (pH = 7.4): -1.0176914
• Log P: 0.6713302
• 摩尔折射率: 113.7674 cm^3
• 极化性: 38.48655 Å^3
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.39
• LOG S: -2.88
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5